1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid

C18H27NO3 — CID 4314119

IUPAC1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C)c(CN2CCCCC2C(=O)O)cc1C(C)C
InChIInChI=1S/C18H27NO3/c1-12(2)15-10-14(13(3)9-17(15)22-4)11-19-8-6-5-7-16(19)18(20)21/h9-10,12,16H,5-8,11H2,1-4H3,(H,20,21)
InChIKeySXLJPCUYXUTVLY-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.57
Rot. Bonds5

About 1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid

1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4314119) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4314119
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cc(C)c(CN2CCCCC2C(=O)O)cc1C(C)C
InChIInChI=1S/C18H27NO3/c1-12(2)15-10-14(13(3)9-17(15)22-4)11-19-8-6-5-7-16(19)18(20)21/h9-10,12,16H,5-8,11H2,1-4H3,(H,20,21)
InChIKeySXLJPCUYXUTVLY-UHFFFAOYSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 170294062
1-[(2-methoxy-4,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3567372
(3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 164690165
2-[1-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidin-2-yl]acetic acid
CID 74243559
1-[(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5175119
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954
1-[(4-methoxy-2,3-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998216
1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4675530
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-[[2-methoxy-5-(2-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036450
1-[(4-methoxy-3,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3265139
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid (CID 4314119) is 1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid is COc1cc(C)c(CN2CCCCC2C(=O)O)cc1C(C)C.
What is the InChIKey of 1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is SXLJPCUYXUTVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-12(2)15-10-14(13(3)9-17(15)22-4)11-19-8-6-5-7-16(19)18(20)21/h9-10,12,16H,5-8,11H2,1-4H3,(H,20,21).
What are the key properties of 1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4314119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).